N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide

C25H27F6N7O3 — CID 154984031

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide (PubChem CID 154984031) has the molecular formula C25H27F6N7O3 and a molecular weight of 587.53 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide
• PubChem CID: 154984031
• Molecular Formula: C25H27F6N7O3
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.21
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide
• SMILES: CC(C)(F)c1nocc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H27F6N7O3/c1-23(2,26)20-15(12-41-36-20)21(39)35-19(14-3-5-24(27,28)6-4-14)16-10-38-18(33-16)7-13(8-32-38)9-37-11-17(25(29,30)31)34-22(37)40/h7-8,10,12,14,17,19H,3-6,9,11H2,1-2H3,(H,34,40)(H,35,39)/t17-,19-/m0/s1
• InChIKey: RLSVHXZJUKWYKL-HKUYNNGSSA-N
• XLogP: 4.67
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide (CID 154984031) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide is CC(C)(F)c1nocc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide?

The InChIKey is RLSVHXZJUKWYKL-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H27F6N7O3/c1-23(2,26)20-15(12-41-36-20)21(39)35-19(14-3-5-24(27,28)6-4-14)16-10-38-18(33-16)7-13(8-32-38)9-37-11-17(25(29,30)31)34-22(37)40/h7-8,10,12,14,17,19H,3-6,9,11H2,1-2H3,(H,34,40)(H,35,39)/t17-,19-/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 587.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 154984031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).